2-Chloro-1-(4-fluorophenyl)ethanone

Introduction

CAS No. :	456-04-2	MDL No. :	MFCD00011652
Formula :	C8H6ClFO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJZWJOQRSMOFMA-UHFFFAOYSA-N
M.W :	172.58	Pubchem ID :	120248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.39
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.381 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.793 mg/ml ; 0.00459 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0394 mg/ml ; 0.000229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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